Theorem for functional derivatives in density-functional theory

Hui Ou-Yang and Mel Levy
Phys. Rev. A 44, 54 – Published 1 July 1991
PDFExport Citation

Abstract

Consider a functional Q[n] that scales homogeneously, Q[nλ]=λkQ[n], where nλ(r)=λ3nr). It is already known that Q[n] is related to its functional derivative, q([n];r)==δQ[n]/δn, by kQ[n] =-Fd3r n(r)r⋅∇q([n];r). We here prove that q([n];r) is related to its functional derivative by kq([n];r)=-Fd3rn(r)r⋅∇q([n];r) /δn(r)}-r⋅∇q([n];r) and that there also exists a homo- geneouslike scaling relation for q([n];r): q([nλ];r)=λkq([n];λr). In addition, δq([n];r)/δn(r)=δq([n];r)/δn(r) because q([n];r) is the functional derivative of Q[n]. Based upon these exact properties of q([n];r) it is proved that if a trial potential q¯([n];r) satisfies kQ[n]=-Fd3r n(r)r⋅∇q¯([n];r) and δq¯([n];r)/δn(r)=δq¯([n];r)/δn(r), then kq([n];r)=-Fd3rn(r)r⋅∇q¯([n]; r)/δn(r)}-r⋅∇q¯([n];r). If q¯([n];r) further satisfies q¯([nλ];r)=λkq([n];λr), we prove that q([n];r)=q¯([n];r), which means that q¯ is exact. Application of the theorem to density-functional theory is discussed.

  • Received 8 October 1990

DOI:https://doi.org/10.1103/PhysRevA.44.54

©1991 American Physical Society

Authors & Affiliations

Hui Ou-Yang and Mel Levy

  • Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

References (Subscription Required)

Click to Expand
Issue

Vol. 44, Iss. 1 — July 1991

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×